Configuration Set
Li_vacancy__CS_qfd98joxt7qm_0
| Name | Li_vacancy |
|---|---|
| Extended ID | Li_vacancy__CS_qfd98joxt7qm_0 |
| Description | NVT AIMD simulations of the bulk supercells with a single vacancy performed at 300 K and 2.0x of the melting point of each element. The bulk supercells were heated from 0 K to the target temperatures and equilibrated for 20,000 time steps. A total of 40 snapshots were obtained from the subsequent production run of each AIMD simulation at an interval of 0.1 ps. |
| Elements |
Li (100.0%) |
| Number of Configurations | 4 |
| Number of Atoms | 212 |
| Configurations |
CO_277654430168631753 CO_1780468795513912737 CO_151703858646841081 CO_1175827493636717383 |
| Datasets |
DS_jf20mvwao5xi_0 |
| ColabFit ID | CS_qfd98joxt7qm_0 |
| Files | colabfitspec.json |
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